1-[(3,4-dimethylphenyl)methyl]-4-[(2S,4R)-4-hydroxypyrrolidine-2-carbonyl]piperazin-2-one

• ChemBase ID: 654584
• Molecular Formular: C18H25N3O3
• Molecular Mass: 331.4094
• Monoisotopic Mass: 331.18959168
• SMILES: N1(C(=O)[C@H]2NC[C@@H](C2)O)CC(=O)N(Cc2cc(c(cc2)C)C)CC1
• Canonical SMILES: O[C@H]1CN[C@@H](C1)C(=O)N1CCN(C(=O)C1)Cc1ccc(c(c1)C)C
• InChI: InChI=1S/C18H25N3O3/c1-12-3-4-14(7-13(12)2)10-20-5-6-21(11-17(20)23)18(24)16-8-15(22)9-19-16/h3-4,7,15-16,19,22H,5-6,8-11H2,1-2H3/t15-,16+/m1/s1
• InChIKey: CIOBGXHRPDMRGS-CVEARBPZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3,4-dimethylphenyl)methyl]-4-[(2S,4R)-4-hydroxypyrrolidine-2-carbonyl]piperazin-2-one
• IUPAC Traditional name: 1-[(3,4-dimethylphenyl)methyl]-4-[(2S,4R)-4-hydroxypyrrolidine-2-carbonyl]piperazin-2-one
• Synonyms: 1-(3,4-dimethylbenzyl)-4-[(4R)-4-hydroxy-L-prolyl]-2-piperazinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.826161
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.893484
• LogD (pH = 7.4): -1.3545443
• Log P: 0.09375428
• Molar Refractivity: 91.424 cm^3
• Polarizability: 35.38753 Å^3
• Polar Surface Area: 72.88 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.04
• LOG S: -2.89
• Polar Surface Area: 72.88 Å^2
• Rotatable Bonds: 3